PC-Compounds ::= {
  {
    id {
      id cid 980413
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        16,
        18,
        17,
        19,
        17,
        22,
        25,
        21,
        16,
        18,
        34,
        18,
        21,
        37,
        10,
        11,
        26,
        27,
        12,
        28,
        29,
        13,
        30,
        31,
        14,
        15,
        14,
        32,
        33,
        16,
        17,
        20,
        35,
        36,
        38,
        39,
        40,
        22,
        23,
        24,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 43211, 10, -4 },
              { 59674, 10, -4 },
              { 98497, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 67619, 10, -4 },
              { 46318, 10, -4 },
              { 39639, 10, -4 },
              { 82619, 10, -4 },
              { 92619, 10, -4 },
              { 98497, 10, -4 },
              { 108007, 10, -4 },
              { 108007, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 65719, 10, -4 },
              { 51787, 10, -4 },
              { 50143, 10, -4 },
              { 80719, 10, -4 },
              { 44254, 10, -4 },
              { 35498, 10, -4 },
              { 35024, 10, -4 },
              { 96581, 10, -4 },
              { 113023, 10, -4 },
              { 113023, 10, -4 }
            },
            y {
              { -16029, 10, -4 },
              { -25302, 10, -4 },
              { 17014, 10, -4 },
              { 11633, 10, -4 },
              { -33392, 10, -4 },
              { -33962, 10, -4 },
              { -7982, 10, -4 },
              { -16642, 10, -4 },
              { -2982, 10, -4 },
              { 2018, 10, -4 },
              { -12982, 10, -4 },
              { -2982, 10, -4 },
              { -17982, 10, -4 },
              { -12982, 10, -4 },
              { 66, 10, -4 },
              { -7982, 10, -4 },
              { 9571, 10, -4 },
              { -16642, 10, -4 },
              { 26519, 10, -4 },
              { 33962, 10, -4 },
              { -25302, 10, -4 },
              { -25302, 10, -4 },
              { -17212, 10, -4 },
              { -20302, 10, -4 },
              { -30302, 10, -4 },
              { 2845, 10, -4 },
              { -4058, 10, -4 },
              { 6768, 10, -4 },
              { 6768, 10, -4 },
              { -11905, 10, -4 },
              { -18808, 10, -4 },
              { -22731, 10, -4 },
              { -22731, 10, -4 },
              { -2612, 10, -4 },
              { 23599, 10, -4 },
              { 31398, 10, -4 },
              { -11272, 10, -4 },
              { 38103, 10, -4 },
              { 38577, 10, -4 },
              { 29822, 10, -4 },
              { -11315, 10, -4 },
              { -16658, 10, -4 },
              { -33946, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                12,
                12,
                15,
                22,
                23,
                24
              },
              aid2 {
                14,
                16,
                22,
                25,
                14,
                15,
                16,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 531, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07B38006000000000000000000000000001224000003000
0000000000004801E000001E04100000000C04A1D802338D82C004488C02A9D2D8028308806528
19088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DFE28E80000000000000000000000000
080000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-car
boxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amin
o]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-
carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-
carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 2-(furan-2-ylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-
3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(2-furoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothio
phene-3-carboxylic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H18N2O4S2/c1-2-22-16(21)13-10-6-3-4-8-12(10)25
-15(13)19-17(24)18-14(20)11-7-5-9-23-11/h5,7,9H,2-4,6,8H2,1H3,(H2,18,19,20,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IISFDXWADSHUFD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 44, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "378.07079941"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H18N2O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "378.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 141, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "378.07079941"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}